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Use ConstraintsParam.
2020-06-26
M
.
Eric
I
r
rgang
Use Co
n
straintsParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
ric
Irrgang
Mo
v
e Profilin
g
parameter
o
u
t
o
f simul
a
torbu
i
lder
.
build(
)
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irr
g
a
n
g
Use
SimulatorEn
v
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c
Irrgang
Imple
m
ent remaining Sim
u
la
t
or
B
uilder
.
add() m
e
th
o
ds
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Interface
for remaining SimulatorBuilder
.
add(
)
methods
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Completely encapsulate membed logic
i
n Me
m
bedHol
d
er
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhmurov
M
a
k
e holder for simulat
i
o
n
configurat
i
o
n
commit
|
commitdiff
|
tree
2020-06-26
Prashanth
Ka
n
d
u
ri
Use Sim
u
l
a
t
o
rSta
t
eData
.
commit
|
commitdiff
|
tree
2020-06-26
ejjo
r
dan
Add Me
m
bedHol
d
e
r for SimulatorBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrga
n
g
S
i
mulatorBuild
e
r
.
ad
d
(
)
for StopHandlerBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
rgang
I
mp
l
eme
n
t
SimulatorBuilder
.
buil
d
()
commit
|
commitdiff
|
tree
2020-06-23
Joe Jordan
Remove
some head
e
rs
f
rom instal
l
targets
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
U
n
if
y
VdW and Electrostatic ke
r
nel e
n
umerati
o
ns in
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ejjordan
A
d
dress re
v
iew comments
commit
|
commitdiff
|
tree
2020-04-28
ej
j
ordan
Sim
p
lify calc_listed
s
i
g
nature
commit
|
commitdiff
|
tree
2020-03-05
Ar
t
em
Zhmur
o
v
Finalize ren
a
ming o
f
bEnerV
i
r to c
o
mputeEnergyA
n
dVirial
commit
|
commitdiff
|
tree
2020-03-05
Ma
r
k
Abraha
m
Simplify PME step workload management
commit
|
commitdiff
|
tree
2020-02-23
ejjordan
Use mor
e
forward declarations
to remov
e
d header dep
e
nden
c
ies
commit
|
commitdiff
|
tree
2020-02-12
C
h
ristian Blau
Introd
u
ce readXvgData to read xvg data
i
n
to
std::
v
ector
commit
|
commitdiff
|
tree
2019-12-19
ejjordan
Change some domdec data members to RVec
o
r IVec
commit
|
commitdiff
|
tree
2019-11-15
ejjord
a
n
Fuse two adj
a
ce
n
t neighbor se
a
rch branches in do_
f
orce
commit
|
commitdiff
|
tree
2019-11-08
ejjo
r
dan
F
ix 2
b
roken NOLINT's f
r
om clang-
f
ormat
c
hange
commit
|
commitdiff
|
tree
2019-09-19
e
j
jor
d
an
Remove
o
r update comment
s
containing '
g
r
o
u
p scheme'
commit
|
commitdiff
|
tree
2019-09-19
Kevin
B
oyd
Remove no
t
e about c
u
toff-sch
e
me from mdru
n
docs
commit
|
commitdiff
|
tree
2019-08-16
M
a
rk Abr
a
ham
Move keyvalue
t
r
e
e
w
riter code
commit
|
commitdiff
|
tree
2019-07-24
Mark Abrah
a
m
R
e
move
t
ests of make_unique
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrga
n
g
Cl
a
rify u
s
e of Python
v
env in gmxapi docker ima
g
e
s
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
E
r
ic I
r
rg
a
ng
Improve do
c
s for gmxapi P
y
t
h
on enviro
n
ment pr
e
para
t
ion
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Eric Irrgan
g
Add
a
doc
k
er layer w
i
th a ju
p
yter notebook server
.
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boy
d
Move non-analysis t
o
ols from gmxana to gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-14
M
a
rk Abra
h
am
Impr
o
ve po
r
t
abilit
y
of
P
ME
on GPU code
commit
|
commitdiff
|
tree
2019-01-14
David van de
r
Sp
o
el
MSD
t
e
s
t
s
for the -mol option
.
commit
|
commitdiff
|
tree
2018-11-29
Viacheslav
Bolnykh
Added
reference-manual entr
y
f
o
r
M
iM
i
C
commit
|
commitdiff
|
tree
2018-11-20
M
.
E
ri
c
Irrgang
Bump gmxapi v
e
rsion n
u
mber for 20
2
0
d
evel
o
pment cycle
.
commit
|
commitdiff
|
tree
2018-11-12
J
o
e
Jordan
Add
c
o
o
lquotes
commit
|
commitdiff
|
tree
2018-09-17
J
oe J
o
rdan
Refactor p
d
b2gm
x
in
c
+
+ framework
commit
|
commitdiff
|
tree
2018-08-24
Jo
e
J
o
rdan
change some
ch
a
r to stri
n
g in
g
mxpreprocess
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eri
c
Irrgang
Add some devel
o
per h
e
lp
t
o D
e
veloper Guide
.
commit
|
commitdiff
|
tree
2018-07-30
Joe Jord
a
n
remove
most deb
u
g fla
g
s from gmx
p
reproces
s
commit
|
commitdiff
|
tree